1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

C14H17N5O2S — CID 19462727

IUPAC1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCCn1ccc(C(C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H17N5O2S/c1-3-18-9-8-13(17-18)10(2)15-14(22)16-11-4-6-12(7-5-11)19(20)21/h4-10H,3H2,1-2H3,(H2,15,16,22)
InChIKeyRRTJMLFMNDJGAM-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.86
Rot. Bonds5

About 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 19462727) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID19462727
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCCn1ccc(C(C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H17N5O2S/c1-3-18-9-8-13(17-18)10(2)15-14(22)16-11-4-6-12(7-5-11)19(20)21/h4-10H,3H2,1-2H3,(H2,15,16,22)
InChIKeyRRTJMLFMNDJGAM-UHFFFAOYSA-N
XLogP2.86
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[1-(1-ethylpyrazol-3-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271611
1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 4771199
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-ethyl-N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 19474462
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea (CID 19462727) is 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea is CCn1ccc(C(C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is RRTJMLFMNDJGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-3-18-9-8-13(17-18)10(2)15-14(22)16-11-4-6-12(7-5-11)19(20)21/h4-10H,3H2,1-2H3,(H2,15,16,22).
What are the key properties of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 319.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19462727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).